bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol

C31H28IrN2O2S2-2 — CID 59288714

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H12O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWEAHZUNABYKQDX-UHFFFAOYSA-N
MW716.93 g/mol
LogP7.66
Rot. Bonds4

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol (PubChem CID 59288714) has the molecular formula C31H28IrN2O2S2-2 and a molecular weight of 716.93 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol
PubChem CID59288714
Molecular FormulaC31H28IrN2O2S2-2
Molecular Weight716.93 g/mol
Exact Mass717.12
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H12O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWEAHZUNABYKQDX-UHFFFAOYSA-N
XLogP7.66
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
CID 20746434
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-diol
CID 20746435
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentane-2,4-diol;platinum
CID 20767236
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 23593032
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;hex-5-ene-2,4-diol;iridium
CID 57548842
2-(2,3-Dihydro-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-diol
CID 57610571
2-(3H-1-benzothiophen-3-id-2-yl)-4-prop-2-enylpyridine;iridium;pentane-2,4-diol
CID 57958231
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol
CID 58281681

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol (CID 59288714) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol is CC(O)CC(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol?
The InChIKey is WEAHZUNABYKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C5H12O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol has a molecular weight of 716.93 g/mol, XLogP of 7.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 59288714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).